Information card for entry 7114934

Structure parameters

• Formula: C68 H68 N2 O8
• Calculated formula: C68.01 H67.03 N4 O8
• Title of publication: Conformational isomerism leads to supramolecular isomerism and nanoscale inclusion in 2D extended framework solids based on C-methylcalix[4]resorcinarene
• Authors of publication: MacGillivray, Leonard R.; Reid, Jennifer L.; Ripmeester, John A.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1034
• a: 12.9078 ± 0.0008 Å
• b: 13.791 ± 0.0009 Å
• c: 16.6485 ± 0.001 Å
• α: 93.77 ± 0.001°
• β: 102.761 ± 0.001°
• γ: 91.189 ± 0.002°
• Cell volume: 2882.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections: 0.1622
• Weighted residual factors for significantly intense reflections: 0.1297
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No